(5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

C34H30N4O3 — CID 19112594

About (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112594) has the molecular formula C34H30N4O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112594
• Molecular Formula: C34H30N4O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.23
• IUPAC Name: (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)c(C)c1
• InChI: InChI=1S/C34H30N4O3/c1-5-41-28-15-16-29(23(3)17-28)32-26(21-38(36-32)27-9-7-6-8-10-27)18-30-24(4)31(19-35)34(40)37(33(30)39)20-25-13-11-22(2)12-14-25/h6-18,21H,5,20H2,1-4H3/b30-18+
• InChIKey: OODGPGVLWYKDNR-UXHLAJHPSA-N
• XLogP: 6.35
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (CID 19112594) is (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)c(C)c1.

What is the InChIKey of (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is OODGPGVLWYKDNR-UXHLAJHPSA-N. The full InChI is InChI=1S/C34H30N4O3/c1-5-41-28-15-16-29(23(3)17-28)32-26(21-38(36-32)27-9-7-6-8-10-27)18-30-24(4)31(19-35)34(40)37(33(30)39)20-25-13-11-22(2)12-14-25/h6-18,21H,5,20H2,1-4H3/b30-18+.

What are the key properties of (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?

(5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 542.64 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).